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http://hdl.handle.net/1843/50593| Type: | Artigo de Periódico |
| Title: | A unified experimental/theoretical description of the ultrafast photophysics of single and double thionated uracils |
| Authors: | Danielle Cristina Teles Ferreira Marco Garavelli Irene Conti Rocio Borrego Varillas Artur Nenov Ivo H. M. van Stokkum Lucia Ganzer Cristian Manzoni Ana Maria de Paula Giulio Cerullo |
| Abstract: | Photoinduced processes in thiouracil derivatives have lately attracted considerable attention due to their suitability for innovative biological and pharmacological applications. Here, sub-20 fs broadband transient absorption spectroscopy in the near-UV are combined with CASPT2/MM decay path calculations to unravel the excited-state decay channels of water solvated 2-thio and 2,4-dithiouracil. These molecules feature linear absorption spectra with overlapping ππ* bands, leading to parallel decay routes which we systematically track for the first time. The results reveal that different processes lead to the triplet states population, both directly from the ππ* absorbing state and via the intermediate nπ* dark state. Moreover, the 2,4-dithiouracil decay pathways is shown to be strongly correlated either to those of 2- or 4-thiouracil, depending on the sulfur atom on which the electronic transition localizes. |
| Subject: | Análise espectral |
| language: | eng |
| metadata.dc.publisher.country: | Brasil |
| Publisher: | Universidade Federal de Minas Gerais |
| Publisher Initials: | UFMG |
| metadata.dc.publisher.department: | ICX - DEPARTAMENTO DE FÍSICA |
| Rights: | Acesso Restrito |
| metadata.dc.identifier.doi: | https://doi.org/10.1002/chem.201904541 |
| URI: | http://hdl.handle.net/1843/50593 |
| Issue Date: | 2019 |
| metadata.dc.url.externa: | https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/chem.201904541 |
| Appears in Collections: | Artigo de Periódico |
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